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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	yes	C2V	³B₂

	hartrees
Energy at 0K	-77.231277
Energy at 298.15K	-77.230851
Nuclear repulsion energy	23.709865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3026	47.46
2	A₁	1720	1659	87.03
3	A₁	1174	1133	28.64
4	B₁	725	699	80.79
5	B₂	3231	3118	28.24
6	B₂	256	247	3.29

Atom	y (Å)	z (Å)
C1	0.000	-0.480
C2	0.000	0.825
H3	0.947	-1.034
H4	-0.947	-1.034

	C1	C2	H3	H4
C1		1.3049	1.0973	1.0973
C2	1.3049		2.0860	2.0860
H3	1.0973	2.0860		1.8950
H4	1.0973	2.0860	1.8950

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

State 1 (¹A₁)

State 2 (³B₂)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-77.165322
Energy at 298.15K	-77.165378
HF Energy	-77.165322
Nuclear repulsion energy	23.480902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	2941	3.03
2	A₁	1604	1548	4.79
3	A₁	1366	1318	2.77
4	B₁	766	739	8.32
5	B₂	3133	3023	3.72
6	B₂	973	939	3.29

Atom	y (Å)	z (Å)
C1	0.000	-0.485
C2	0.000	0.836
H3	0.943	-1.054
H4	-0.943	-1.054

	C1	C2	H3	H4
C1		1.3204	1.1015	1.1015
C2	1.3204		2.1117	2.1117
H3	1.1015	2.1117		1.8863
H4	1.1015	2.1117	1.8863

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.294		C2	C1	H4	120.294
H3	C1	H4	119.412

Number	Element	Mulliken
1	C	-0.127
2	C	-0.096
3	H	0.111
4	H	0.111

	x	y	z	Total
	0.000	0.000	-2.380	2.380
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)